4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C12H20N2O6 — CID 65301989

IUPAC4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-4-20-9(16)5-6-13-11(19)14-8(15)7-12(2,3)10(17)18/h4-7H2,1-3H3,(H,17,18)(H2,13,14,15,19)
InChIKeyNFIAHJKWJXZMJW-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.27
Rot. Bonds7

About 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65301989) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65301989
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-4-20-9(16)5-6-13-11(19)14-8(15)7-12(2,3)10(17)18/h4-7H2,1-3H3,(H,17,18)(H2,13,14,15,19)
InChIKeyNFIAHJKWJXZMJW-UHFFFAOYSA-N
XLogP0.27
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-4-oxo-4-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 65300232
5-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62965871
4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300125
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate
CID 108915240
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949744
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428456
2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106419385
ethyl 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]propanoate
CID 65267148
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65301989) is 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CCOC(=O)CCNC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is NFIAHJKWJXZMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-4-20-9(16)5-6-13-11(19)14-8(15)7-12(2,3)10(17)18/h4-7H2,1-3H3,(H,17,18)(H2,13,14,15,19).
What are the key properties of 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65301989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).